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choderalab
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fahmunge
Tools for Munging Folding@Home datasets
MIT License
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6
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Migrate away from `omnia`?
#55
sukritsingh
opened
1 year ago
4
Removed travis CI config file
#54
mikemhenry
closed
3 years ago
0
Add feature to delete XML files
#53
jchodera
opened
6 years ago
1
Convert tests to py.test
#52
jchodera
opened
6 years ago
0
Overhaul infrastructure to use new cookiecutter-compchem structure
#51
jchodera
closed
6 years ago
1
Upgrade to cookiecutter-compchem skeleton
#50
jchodera
opened
6 years ago
0
Fix issues with --compress-xml
#49
jchodera
closed
7 years ago
0
Bugfix in --validate mode
#48
jchodera
closed
7 years ago
0
Have munging pipeline image molecules into unit cell
#47
jchodera
opened
7 years ago
0
Write a bit more debug info about which clone we are processing
#46
jchodera
closed
7 years ago
0
Infrastructure overhaul for core21 support on v9 workservers
#45
jchodera
closed
7 years ago
0
Do not keep all-atoms (with solvent) data by default
#44
rafwiewiora
opened
7 years ago
0
Pipeline stalling on certain trajectories
#43
rafwiewiora
opened
7 years ago
0
Update devtools install
#42
jchodera
closed
7 years ago
0
Cut down on 'already processed' work?
#41
jchodera
opened
8 years ago
0
Temporary files grow steadily
#40
jchodera
opened
8 years ago
0
Bugfixes and mdtraj update
#39
jchodera
closed
8 years ago
1
FAHMunge can die if it encounters a corrupted HDF5 file
#38
jchodera
closed
8 years ago
1
Add support for automatic surveillance of data directories
#37
jchodera
opened
8 years ago
0
Have munging pipeline automatically re-read projects.csv each iteration
#36
jchodera
opened
8 years ago
0
FAHMunge only processing RUNs 0-1 (and not 2-3) for 10488
#35
jchodera
opened
8 years ago
3
Turn off some debug messages
#34
jchodera
closed
8 years ago
0
Fix bug in infinite loop mode
#33
jchodera
closed
8 years ago
1
Reduce MAXPACKETS for concatenation, update default delay per cycle to 0
#32
jchodera
closed
8 years ago
0
Break up trajectory concatenation into smaller chunks
#31
jchodera
closed
8 years ago
0
Make validation of topology selection optional
#30
jchodera
closed
8 years ago
0
Minor docs updates and CSV projects file validation speedup
#29
jchodera
closed
8 years ago
0
Add badges
#28
jchodera
closed
8 years ago
0
Devtools framework, conda package, travis tests, updated docs
#27
jchodera
closed
8 years ago
5
Changes for more processing coverage for all projects
#26
rafwiewiora
closed
8 years ago
15
Check munged trajectories for integrity, regenerating if necessary
#25
jchodera
closed
8 years ago
7
remove only water, NA, CL (not structural zincs!) for no-solvent
#24
rafwiewiora
closed
8 years ago
4
No-solvent trajectories have structural Zn ions removed
#23
rafwiewiora
closed
8 years ago
9
Bugfixes to prevent memory leaks and zombie processes
#22
jchodera
closed
8 years ago
0
Multiprocessing version leaving a lot of processes hanging
#21
jchodera
closed
8 years ago
4
[WIP] Change parallelization to work by CLONE
#20
jchodera
closed
8 years ago
0
pipeline being killed on work server
#19
steven-albanese
closed
8 years ago
5
Updates to parallel script
#18
steven-albanese
closed
8 years ago
0
Updating to relfect changes made locally on work server
#17
steven-albanese
closed
8 years ago
0
Parallel Munge Script
#16
steven-albanese
closed
8 years ago
15
Added README and updated the output directory
#15
steven-albanese
closed
8 years ago
0
update to work on time
#14
steven-albanese
closed
8 years ago
2
Copy over additional data into munged HDF5 trajectory files
#13
jchodera
closed
8 years ago
26
changed munge_fah_data.py and automation.py to handle mTOR data munging
#12
steven-albanese
closed
9 years ago
17
Create conda recipe
#11
jchodera
closed
8 years ago
2
Set up munging pipeline on plfah2
#10
jchodera
closed
8 years ago
0
Better docs
#9
kyleabeauchamp
closed
9 years ago
0
Move to choderalab
#8
kyleabeauchamp
closed
9 years ago
2
Multiprocessing version of munging script
#7
kyleabeauchamp
closed
9 years ago
13
Folder Structure for Source and Munged under siegetank
#6
jhprinz
opened
10 years ago
13
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